N-(1H-indol-4-ylmethyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 506409
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H22N6O/c1-13(2)19-22-8-9-26(19)12-15-10-18(25-24-15)20(27)23-11-14-4-3-5-17-16(14)6-7-21-17/h3-10,13,21H,11-12H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: OCMHBPWLMZDQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(1H-indol-4-ylmethyl)-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.626588
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7154207
• LogD (pH = 7.4): 2.5143402
• Log P: 2.5525486
• 摩尔折射率: 105.0313 cm^3
• 极化性: 40.22627 Å^3
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.6
• LOG S: -5.83
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 5